(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one

C21H30N2O4S — CID 42454621

IUPAC(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1cccc(CN2CCC[C@@]3(CCN(C(=O)CCSC)C3)C2=O)c1OC
InChIInChI=1S/C21H30N2O4S/c1-26-17-7-4-6-16(19(17)27-2)14-22-11-5-9-21(20(22)25)10-12-23(15-21)18(24)8-13-28-3/h4,6-7H,5,8-15H2,1-3H3/t21-/m0/s1
InChIKeyKWWVCPIDELOSHR-NRFANRHFSA-N
MW406.55 g/mol
LogP2.80
Rot. Bonds7

About (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42454621) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42454621
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1cccc(CN2CCC[C@@]3(CCN(C(=O)CCSC)C3)C2=O)c1OC
InChIInChI=1S/C21H30N2O4S/c1-26-17-7-4-6-16(19(17)27-2)14-22-11-5-9-21(20(22)25)10-12-23(15-21)18(24)8-13-28-3/h4,6-7H,5,8-15H2,1-3H3/t21-/m0/s1
InChIKeyKWWVCPIDELOSHR-NRFANRHFSA-N
XLogP2.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45243551
(5S)-2-acetyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26401748
7-[(2,3-dimethoxyphenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45198728
2-[(5R)-7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoacetamide
CID 126448599
(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42567368
(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2,2-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126449974
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25396509
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126428798
7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119066982
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126444076
7-[(2,3-dimethoxyphenyl)methyl]-2-pentan-3-yl-2,7-diazaspiro[4.5]decan-6-one
CID 45177820
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(5-methyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126451245

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one (CID 42454621) is (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one is COc1cccc(CN2CCC[C@@]3(CCN(C(=O)CCSC)C3)C2=O)c1OC.
What is the InChIKey of (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is KWWVCPIDELOSHR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-26-17-7-4-6-16(19(17)27-2)14-22-11-5-9-21(20(22)25)10-12-23(15-21)18(24)8-13-28-3/h4,6-7H,5,8-15H2,1-3H3/t21-/m0/s1.
What are the key properties of (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 406.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42454621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).